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Appendix C Alternative parallel algorithm

It is straightforward to see that equation 2.21 obeys this equation. [Pg.23]

When the calculation of 8ui and buj is computationally expensive and not easy to calculate in parallel, IN-DC-CBMC will fail because too many correction terms have to be calculated and OUT-DC-CBMC will fail because the calculation of buz cannot be parallelized. This might be true for the simulation of polarizable molecules [108], in which an iterative scheme is used to calculated the polarization energy. In this case, the following algorithm Ccin be used [109]  [Pg.23]

Among Q processors, g new (n) chains are divided and grown using the standard CBMC algorithm. We also assume that mod (g, Q) =0. For the selection of trial segments, u is used only. This results in a Rosenbluth factor W for each chain. [Pg.23]

On each processor a, one of the g/Q chains that was grown on processor a is chosen with a probability [Pg.23]

This is the main difference from the IN/OUT-DC-CBMC scheme in which one chain is chosen from all chains on all processors. [Pg.23]


See other pages where Appendix C Alternative parallel algorithm is mentioned: [Pg.23]    [Pg.23]   


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